2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C22H21FN4O4S — CID 27953190

IUPAC2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H21FN4O4S/c23-15-5-1-2-6-16(15)26-9-11-27(12-10-26)20(28)14-32-22-25-24-21(31-22)19-13-29-17-7-3-4-8-18(17)30-19/h1-8,19H,9-14H2/t19-/m0/s1
InChIKeyADQCQFMTXXMUFL-IBGZPJMESA-N
MW456.50 g/mol
LogP3.16
Rot. Bonds5

About 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 27953190) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID27953190
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H21FN4O4S/c23-15-5-1-2-6-16(15)26-9-11-27(12-10-26)20(28)14-32-22-25-24-21(31-22)19-13-29-17-7-3-4-8-18(17)30-19/h1-8,19H,9-14H2/t19-/m0/s1
InChIKeyADQCQFMTXXMUFL-IBGZPJMESA-N
XLogP3.16
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 124819616
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 55390580
1-[4-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 41293009
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 43031702
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43952799
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 27953190) is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is ADQCQFMTXXMUFL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN4O4S/c23-15-5-1-2-6-16(15)26-9-11-27(12-10-26)20(28)14-32-22-25-24-21(31-22)19-13-29-17-7-3-4-8-18(17)30-19/h1-8,19H,9-14H2/t19-/m0/s1.
What are the key properties of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 456.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27953190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).